[gmx-users] error running gromacs usinh charmm force field
sarbani_c84 at rediffmail.com
Thu Jan 17 13:53:35 CET 2008
Actualy in the same directory and there are files with .hdb .atp extensions, but the
problem is that i am yet to know how to get those files which I am missing?
On Thu, 17 Jan 2008 Justin A.Lemkul wrote :
>Take a look at the other force field files in the same directory. What files
>are there (.rtp, .atp, .hdb, etc)? You are still missing a lot of files.
>Search the mailing list archive for charmm; I recall seeing a few posts
>regarding where to download the necessary components, but I have never used
>them so I can't help much more than that.
>Quoting sarbani chattopadhyay <sarbani_c84 at rediffmail.com>:
> > hi,
> > I am trying to run gromacs using charmm force field.
> > I run the perl program convert_charmm_to_gromacs.pl on the charmm force
> > field input
> > file.
> > the following 2 files were generated
> > ffcharmmbon.itp
> > ffcharmmnb.itp
> > these were added to "/usr/local/gromacs/share/gromacs/top" and GMXLIB path
> > was set as
> > "export GMXLIB=/usr/local/gromacs/share/gromacs/top"
> > the 'pdb2gmx' command was run using the command:
> > "pdb2gmx -f 1aoc-PPF.pdb -ff charmm -ignh -ter"
> > but the following error message is coming
> > "Library file ffcharmm.rtp not found in current dir nor in your GMXLIB path."
> > Please help to solve this problem.
> > thanks in advance.
>Justin A. Lemkul
>Graduate Research Assistant
>Department of Biochemistry
>jalemkul at vt.edu | (540) 231-9080
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